Materials Data on Ca5Ga3 by Materials Project
Abstract
Ca5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a square co-planar geometry to four equivalent Ga atoms. All Ca–Ga bond lengths are 3.22 Å. In the second Ca site, Ca is bonded to five Ga atoms to form a mixture of distorted corner, edge, and face-sharing CaGa5 trigonal bipyramids. There are a spread of Ca–Ga bond distances ranging from 3.18–3.33 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Ca atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Ca and one Ga atom. The Ga–Ga bond length is 2.50 Å.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1189870
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ca5Ga3; Ca-Ga
- OSTI Identifier:
- 1749685
- DOI:
- https://doi.org/10.17188/1749685
Citation Formats
The Materials Project. Materials Data on Ca5Ga3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1749685.
The Materials Project. Materials Data on Ca5Ga3 by Materials Project. United States. doi:https://doi.org/10.17188/1749685
The Materials Project. 2020.
"Materials Data on Ca5Ga3 by Materials Project". United States. doi:https://doi.org/10.17188/1749685. https://www.osti.gov/servlets/purl/1749685. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749685,
title = {Materials Data on Ca5Ga3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a square co-planar geometry to four equivalent Ga atoms. All Ca–Ga bond lengths are 3.22 Å. In the second Ca site, Ca is bonded to five Ga atoms to form a mixture of distorted corner, edge, and face-sharing CaGa5 trigonal bipyramids. There are a spread of Ca–Ga bond distances ranging from 3.18–3.33 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Ca atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Ca and one Ga atom. The Ga–Ga bond length is 2.50 Å.},
doi = {10.17188/1749685},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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